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H2_UCSDMix.hpp
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// Copyright (c) "2020, by Centre Européen de Recherche et de Formation Avancée en Call Scientifique
// Developer: Mario Di Renzo
// Affiliation: Centre Européen de Recherche et de Formation Avancée en Calcul Scientifique
// URL: https://cerfacs.fr
// Citation: Di Renzo, M., Lin, F., and Urzay, J. (2020).
// HTR solver: An open-source exascale-oriented task-based
// multi-GPU high-order code for hypersonic aerothermodynamics.
// Computer Physics Communications 255, 107262"
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are met:
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
// ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
// WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
// DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER BE LIABLE FOR ANY
// DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
// (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
// LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
// ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
#ifndef __H2_UCSDMIX_HPP__
#define __H2_UCSDMIX_HPP__
// Number of species
#define nSpec 9
// Number of charged species
#define nIons 0
// Number of standard reactions
#define nReac 14
// Number of thirdbody reactions
#define nTBReac 5
// Number of falloff reactions
#define nFOReac 2
// Maximum number of reactants in a reaction
#define MAX_NUM_REACTANTS 2
// Maximum number of products in a reaction
#define MAX_NUM_PRODUCTS 2
// Maximum number of colliders in a reaction
#define MAX_NUM_TB 2
// Number of Nasa polynomials
#define N_NASA_POLY 2
// Switch to mass action kinetics
#undef FWD_ORDERS
#include "MultiComponent.hpp"
#ifdef __cplusplus
// We cannot expose these methods to Regent
//---------------------------------
// Define Species
//---------------------------------
// H2
#define iH2 0
#define H2 { \
/* Name = */ ("H2"), \
/* W = */ 0.001008*2.0, \
/* inx = */ iH2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.337279200E+00,-4.940247310E-05, 4.994567780E-07,-1.795663940E-10, 2.002553760E-14,-9.501589220E+02,-3.205023310E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.344331120E+00, 7.980520750E-03,-1.947815100E-05, 2.015720940E-08,-7.376117610E-12,-9.179351730E+02, 6.830102380E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.92e-10, \
/* kbOveps = */ 0.026315789473684213, \
/* mu = */ 0.0, \
/* alpha = */ 7.900000000000001e-31, \
/* Z298 = */ 280.0, \
}, \
}
// H
#define iH 1
#define H { \
/* Name = */ ("H"), \
/* W = */ 0.001008*1.0, \
/* inx = */ iH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.500000010E+00,-2.308429730E-11, 1.615619480E-14,-4.735152350E-18, 4.981973570E-22, 2.547365990E+04,-4.466829140E-01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 7.053328190E-13,-1.995919640E-15, 2.300816320E-18,-9.277323320E-22, 2.547365990E+04,-4.466828530E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.05e-10, \
/* kbOveps = */ 0.006896551724137932, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// O2
#define iO2 2
#define O2 { \
/* Name = */ ("O2"), \
/* W = */ 0.015999*2.0, \
/* inx = */ iO2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.282537840E+00, 1.483087540E-03,-7.579666690E-07, 2.094705550E-10,-2.167177940E-14,-1.088457720E+03, 5.453231290E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.782456360E+00,-2.996734160E-03, 9.847302010E-06,-9.681295090E-09, 3.243728370E-12,-1.063943560E+03, 3.657675730E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 1.6e-30, \
/* Z298 = */ 3.8, \
}, \
}
// OH
#define iOH 3
#define OH { \
/* Name = */ ("OH"), \
/* W = */ 0.001008*1.0+0.015999*1.0, \
/* inx = */ iOH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.864728860E+00, 1.056504480E-03,-2.590827580E-07, 3.052186740E-11,-1.331958760E-15, 3.718857740E+03, 5.701640730E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.125305610E+00,-3.225449390E-03, 6.527646910E-06,-5.798536430E-09, 2.062373790E-12, 3.381538120E+03,-6.904329600E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// O
#define iO 4
#define O { \
/* Name = */ ("O"), \
/* W = */ 0.015999*1.0, \
/* inx = */ iO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.569420780E+00,-8.597411370E-05, 4.194845890E-08,-1.001777990E-11, 1.228336910E-15, 2.921757910E+04, 4.784338640E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.168267100E+00,-3.279318840E-03, 6.643063960E-06,-6.128066240E-09, 2.112659710E-12, 2.912225920E+04, 2.051933460E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// H2O
#define iH2O 5
#define H2O { \
/* Name = */ ("H2O"), \
/* W = */ 0.001008*2.0+0.015999*1.0, \
/* inx = */ iH2O, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.033992490E+00, 2.176918040E-03,-1.640725180E-07,-9.704198700E-11, 1.682009920E-14,-3.000429710E+04, 4.966770100E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.198640560E+00,-2.036434100E-03, 6.520402110E-06,-5.487970620E-09, 1.771978170E-12,-3.029372670E+04,-8.490322080E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 2.6050000000000003e-10, \
/* kbOveps = */ 0.0017470300489168416, \
/* mu = */ 6.150921915453923e-30, \
/* alpha = */ 0.0, \
/* Z298 = */ 4.0, \
}, \
}
// HO2
#define iHO2 6
#define HO2 { \
/* Name = */ ("HO2"), \
/* W = */ 0.001008*1.0+0.015999*2.0, \
/* inx = */ iHO2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.017210900E+00, 2.239820130E-03,-6.336581500E-07, 1.142463700E-10,-1.079085350E-14, 1.118567130E+02, 3.785102150E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.301798010E+00,-4.749120510E-03, 2.115828910E-05,-2.427638940E-08, 9.292251240E-12, 2.948080400E+02, 3.716662450E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 1.0, \
}, \
}
// H2O2
#define iH2O2 7
#define H2O2 { \
/* Name = */ ("H2O2"), \
/* W = */ 0.001008*2.0+0.015999*2.0, \
/* inx = */ iH2O2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.165002850E+00, 4.908316940E-03,-1.901392250E-06, 3.711859860E-10,-2.879083050E-14,-1.786178770E+04, 2.916156620E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.276112690E+00,-5.428224170E-04, 1.673357010E-05,-2.157708130E-08, 8.624543630E-12,-1.770258210E+04, 3.435050740E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 3.8, \
}, \
}
// N2
#define iN2 8
#define N2 { \
/* Name = */ ("N2"), \
/* W = */ 0.014007*2.0, \
/* inx = */ iN2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 1000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.926640000E+00, 1.487976800E-03,-5.684760000E-07, 1.009703800E-10,-6.753351000E-15,-9.227977000E+02, 5.980528000E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.298677000E+00, 1.408240400E-03,-3.963222000E-06, 5.641515000E-09,-2.444854000E-12,-1.020899900E+03, 3.950372000E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.621e-10, \
/* kbOveps = */ 0.010253255408592227, \
/* mu = */ 0.0, \
/* alpha = */ 1.76e-30, \
/* Z298 = */ 4.0, \
}, \
}
//---------------------------------
// Define Reactions
//---------------------------------
// R 0: H + O2 <=> O + OH
#define R0 { \
/* ArrCoeff = */ { \
/* A = */ 3.520000000e+10, \
/* n = */ -7.000000000e-01, \
/* EovR = */ 8.589851761e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
} \
}
// R 1: H2 + O <=> H + OH
#define R1 { \
/* ArrCoeff = */ { \
/* A = */ 5.060000000e-02, \
/* n = */ 2.670000000e+00, \
/* EovR = */ 3.165567894e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
} \
}
// R 2: H2 + OH <=> H + H2O
#define R2 { \
/* ArrCoeff = */ { \
/* A = */ 1.170000000e+03, \
/* n = */ 1.300000000e+00, \
/* EovR = */ 1.829343906e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O, /* nu = */ 1.0 } \
} \
}
// R 3: H2O + O <=> 2 OH
#define R3 { \
/* ArrCoeff = */ { \
/* A = */ 7.600000000e-06, \
/* n = */ 3.840000000e+00, \
/* EovR = */ 6.430964479e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* educts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 4: 2 H + M <=> H2 + M
#define R4 { \
/* ArrCoeff = */ { \
/* A = */ 1.300000000e+06, \
/* n = */ -1.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 } \
} \
}
// R 5: H + OH + M <=> H2O + M
#define R5 { \
/* ArrCoeff = */ { \
/* A = */ 4.000000000e+10, \
/* n = */ -2.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 } \
} \
}
// R 6: 2 O + M <=> O2 + M
#define R6 { \
/* ArrCoeff = */ { \
/* A = */ 6.170000000e+03, \
/* n = */ -5.000000000e-01, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iO2 , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 } \
} \
}
// R 7: H + O + M <=> OH + M
#define R7 { \
/* ArrCoeff = */ { \
/* A = */ 4.710000000e+06, \
/* n = */ -1.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 } \
} \
}
// R 8: O + OH + M <=> HO2 + M
#define R8 { \
/* ArrCoeff = */ { \
/* A = */ 8.000000000e+03, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 } \
} \
}
// R 9: H + O2 (+M) <=> HO2 (+M)
#define R9 { \
/* ArrCoeffL = */ { \
/* A = */ 5.750000000e+07, \
/* n = */ -1.400000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* ArrCoeffH = */ { \
/* A = */ 4.650000000e+06, \
/* n = */ 4.400000000e-01, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 16.0 } \
}, \
/* Ftype = */ F_Troe2, \
/* FOData = */ { .Troe2 = { \
/* alpha = */ 0.5, \
/* T1 = */ 1.0000000000000002e+30, \
/* T3 = */ 1e-30 \
}}, \
}
// R 10: H + HO2 <=> 2 OH
#define R10 { \
/* ArrCoeff = */ { \
/* A = */ 7.080000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 1.484497624e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 11: H + HO2 <=> H2 + O2
#define R11 { \
/* ArrCoeff = */ { \
/* A = */ 1.660000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 4.140993541e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 } \
} \
}
// R 12: H + HO2 <=> H2O + O
#define R12 { \
/* ArrCoeff = */ { \
/* A = */ 3.100000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 8.659603020e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
} \
}
// R 13: HO2 + O <=> O2 + OH
#define R13 { \
/* ArrCoeff = */ { \
/* A = */ 2.000000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iO2 , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
} \
}
// R 14: HO2 + OH <=> H2O + O2
#define R14 { \
/* ArrCoeff = */ { \
/* A = */ 2.890000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ -2.501655267e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 } \
} \
}
// R 15: 2 OH (+M) <=> H2O2 (+M)
#define R15 { \
/* ArrCoeffL = */ { \
/* A = */ 2.300000000e+06, \
/* n = */ -9.000000000e-01, \
/* EovR = */ -8.563387445e+02, \
}, \
/* ArrCoeffH = */ { \
/* A = */ 7.400000000e+07, \
/* n = */ -3.700000000e-01, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 1, \
/* Nthirdb = */ 2, \
/* educts = */ { \
{ /* ind = */ iOH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iH2 , /* eff = */ 2.0 }, \
{ /* ind = */ iH2O, /* eff = */ 6.0 } \
}, \
/* Ftype = */ F_Troe3, \
/* FOData = */ { .Troe3 = { \
/* alpha = */ 0.735, \
/* T1 = */ 1756.0, \
/* T2 = */ 5182.0, \
/* T3 = */ 94.0 \
}}, \
}
// R 16: 2 HO2 <=> H2O2 + O2
#define R16 { \
/* ArrCoeff = */ { \
/* A = */ 3.020000000e+06, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 6.975780139e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iHO2, /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 } \
} \
}
// R 17: H + H2O2 <=> H2 + HO2
#define R17 { \
/* ArrCoeff = */ { \
/* A = */ 2.300000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 4.000620452e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O2, /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 } \
} \
}
// R 18: H + H2O2 <=> H2O + OH
#define R18 { \
/* ArrCoeff = */ { \
/* A = */ 1.000000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 1.804087317e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O2, /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
} \
}
// R 19: H2O2 + OH <=> H2O + HO2
#define R19 { \
/* ArrCoeff = */ { \
/* A = */ 7.080000000e+06, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 7.216319076e+02, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 } \
} \
}
// R 20: H2O2 + O <=> HO2 + OH
#define R20 { \
/* ArrCoeff = */ { \
/* A = */ 9.630000000e+00, \
/* n = */ 2.000000000e+00, \
/* EovR = */ 2.008550446e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 } \
}, \
/* pducts = */ { \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 } \
} \
}
//---------------------------------
// Initialization function
//---------------------------------
#ifndef __CUDACC__
inline Mix::Mix(const Config &config) :
species{H2, H, O2, OH, O, H2O, HO2, H2O2,
N2 },
reactions{R0, R1, R2, R3, R10, R11, R12, R13,
R14, R16, R17, R18, R19, R20 },
ThirdbodyReactions{R4, R5, R6, R7, R8 },
FalloffReactions{R9, R15 }
{
// This executable is expecting H2_UCSDMix in the input file
assert(config.Flow.mixture.type == MixtureModel_H2_UCSDMix);
// Store reference quantities
StoreReferenceQuantities(config.Flow.mixture.u.H2_UCSDMix.PRef,
config.Flow.mixture.u.H2_UCSDMix.TRef,
config.Flow.mixture.u.H2_UCSDMix.LRef,
config.Flow.mixture.u.H2_UCSDMix.XiRef);
};
#endif
//---------------------------------
// Cleanup
//---------------------------------
#undef iH2
#undef H2
#undef iH
#undef H
#undef iO2
#undef O2
#undef iOH
#undef OH
#undef iO
#undef O
#undef iH2O
#undef H2O
#undef iHO2
#undef HO2
#undef iH2O2
#undef H2O2
#undef iN2
#undef N2
#undef R0
#undef R1
#undef R2
#undef R3
#undef R4
#undef R5
#undef R6
#undef R7
#undef R8
#undef R9
#undef R10
#undef R11
#undef R12
#undef R13
#undef R14
#undef R15
#undef R16
#undef R17
#undef R18
#undef R19
#undef R20
#endif
#endif // __H2_UCSDMIX_HPP__